Merge branch 'main' into joshkamm/issue73

.devcontainer/devcontainer.json

@@ -11,6 +11,8 @@
     // Use 'postCreateCommand' to run commands after the container is created.
     // "postCreateCommand": "pipx install --user -r requirements.txt",
     "postCreateCommand": {
+        "install pixi": "curl -fsSL https://pixi.sh/install.sh | bash",
+        "pixi install": "pixi install",
         "install uv": "curl -LsSf https://astral.sh/uv/install.sh | sh",
         "add uv to PATH": "source $HOME/.cargo/env",
         "create venv": "uv venv",

.gitignore

@@ -15,4 +15,8 @@ src/*.egg-info
 #scratch files from the examples
 /examples/*/scratch/*
 /examples/*/conformers*
-/examples/*/output.txt
+/examples/*/output.txt
+
+# pixi environments
+.pixi
+*.egg-info

README.md

@@ -45,14 +45,12 @@ pip install -e .
 ## Conda (alternative) installation
 
 * Clone GitHub repository.
-* Create a conda environment in which to install this library (links to more information on [anaconda installation](https://conda.io/projects/conda/en/latest/user-guide/install/index.html) and [anaconda environments](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html)). The following command creates a new conda environment with python and a couple dependencies that the author was unable to install automatically using pip (see below).
+* Create a conda environment in which to install this library (links to more information on [anaconda installation](https://conda.io/projects/conda/en/latest/user-guide/install/index.html) and [anaconda environments](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html)). The following command creates a new conda environment with python.
 
 ```
-conda create -c conda-forge --name conformational-sampling python openbabel xtb-python
+conda create -c conda-forge --name conformational-sampling python=3.11
 ```
 
-Note: in the author's environment, manually compiling a version of xTB was found to run a few times faster than the precompiled binary from conda used in these instructions.
-
 * Activate the conda environment.
 
 ```